S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate

C40H84N4O6P2S2 — CID 91087896

IUPACS-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
SMILESCCC(=O)SCCOCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)CCC(C)N(C(C)C)P(OCCOCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C40H84N4O6P2S2/c1-19-38(45)53-28-26-47-22-24-49-51(41(30(2)3)31(4)5)43(34(10)11)36(14)20-21-37(15)44(35(12)13)52(42(32(6)7)33(8)9)50-25-23-48-27-29-54-39(46)40(16,17)18/h30-37H,19-29H2,1-18H3
InChIKeyNPZWXZXUCIMOSA-UHFFFAOYSA-N
MW843.22 g/mol
LogP10.70
Rot. Bonds30

About S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate

S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 91087896) has the molecular formula C40H84N4O6P2S2 and a molecular weight of 843.22 g/mol. Its IUPAC name is S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
PubChem CID91087896
Molecular FormulaC40H84N4O6P2S2
Molecular Weight843.22 g/mol
Exact Mass842.53
IUPAC NameS-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
SMILESCCC(=O)SCCOCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)CCC(C)N(C(C)C)P(OCCOCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C40H84N4O6P2S2/c1-19-38(45)53-28-26-47-22-24-49-51(41(30(2)3)31(4)5)43(34(10)11)36(14)20-21-37(15)44(35(12)13)52(42(32(6)7)33(8)9)50-25-23-48-27-29-54-39(46)40(16,17)18/h30-37H,19-29H2,1-18H3
InChIKeyNPZWXZXUCIMOSA-UHFFFAOYSA-N
XLogP10.70
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.22
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-[2-[2-[[5-[[[3-(2,3-dimethyl-3-propanoylsulfanylbutan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2-methylpropanethioate
CID 91018708
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 15870030
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate
CID 58533834
[2-[3-[[di(propan-2-yl)amino]-[5-[[[5-[[[di(propan-2-yl)amino]-[[2-(triethylazaniumyl)acetyl]sulfanylmethoxymethoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[3-[2-(triethylazaniumyl)acetyl]sulfanylpropoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxypropoxymethylsulfanyl]-2-oxoethyl]-triethylazanium
CID 91201822
S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 143969845
O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
CID 91122279
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 123220574

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate (CID 91087896) is S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate is CCC(=O)SCCOCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)CCC(C)N(C(C)C)P(OCCOCCSC(=O)C(C)(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is NPZWXZXUCIMOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84N4O6P2S2/c1-19-38(45)53-28-26-47-22-24-49-51(41(30(2)3)31(4)5)43(34(10)11)36(14)20-21-37(15)44(35(12)13)52(42(32(6)7)33(8)9)50-25-23-48-27-29-54-39(46)40(16,17)18/h30-37H,19-29H2,1-18H3.
What are the key properties of S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?
S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 843.22 g/mol, XLogP of 10.70, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 91087896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).